5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile

C17H16F3N7O2 — CID 136962960

IUPAC5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cn1
InChIInChI=1S/C17H16F3N7O2/c18-17(19,20)12-11-13(25-26-15(11)24-16(29)14(12)28)8-1-3-27(4-2-8)10-7-22-9(5-21)6-23-10/h6-8,12,14,28H,1-4H2,(H2,24,25,26,29)/t12-,14-/m1/s1
InChIKeyVZEZQYJRNLIIEN-TZMCWYRMSA-N
MW407.36 g/mol
LogP1.41
Rot. Bonds2

About 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile

5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile (PubChem CID 136962960) has the molecular formula C17H16F3N7O2 and a molecular weight of 407.36 g/mol. Its IUPAC name is 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile
PubChem CID136962960
Molecular FormulaC17H16F3N7O2
Molecular Weight407.36 g/mol
Exact Mass407.13
IUPAC Name5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cn1
InChIInChI=1S/C17H16F3N7O2/c18-17(19,20)12-11-13(25-26-15(11)24-16(29)14(12)28)8-1-3-27(4-2-8)10-7-22-9(5-21)6-23-10/h6-8,12,14,28H,1-4H2,(H2,24,25,26,29)/t12-,14-/m1/s1
InChIKeyVZEZQYJRNLIIEN-TZMCWYRMSA-N
XLogP1.41
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile (CID 136962960) is 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile is N#Cc1cnc(N2CCC(c3[nH]nc4c3[C@@H](C(F)(F)F)[C@@H](O)C(=O)N4)CC2)cn1.
What is the InChIKey of 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is VZEZQYJRNLIIEN-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H16F3N7O2/c18-17(19,20)12-11-13(25-26-15(11)24-16(29)14(12)28)8-1-3-27(4-2-8)10-7-22-9(5-21)6-23-10/h6-8,12,14,28H,1-4H2,(H2,24,25,26,29)/t12-,14-/m1/s1.
What are the key properties of 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile?
5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 407.36 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4R,5R)-5-hydroxy-6-oxo-4-(trifluoromethyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 136962960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).